biochenin A 7-O-[beta-D-apiofuranosyl-(1->5)-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside]

ID: ALA1945733

Chembl Id: CHEMBL1945733

PubChem CID: 57396079

Max Phase: Preclinical

Molecular Formula: C32H38O18

Molecular Weight: 710.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1

Standard InChI:  InChI=1S/C32H38O18/c1-43-15-4-2-14(3-5-15)17-8-44-19-7-16(6-18(34)21(19)22(17)35)49-28-25(38)24(37)23(36)20(50-28)9-45-29-27(40)32(42,12-47-29)13-48-30-26(39)31(41,10-33)11-46-30/h2-8,20,23-30,33-34,36-42H,9-13H2,1H3/t20-,23-,24+,25-,26+,27+,28-,29-,30+,31-,32+/m1/s1

Standard InChI Key:  CKLMBUIIPNQRLI-DJSJNSIOSA-N

Alternative Forms

1. Parent:

   

   ALA1945733

   7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 710.64

Molecular Weight (Monoisotopic): 710.2058

AlogP: -2.72

#Rotatable Bonds: 11

Polar Surface Area: 276.89

Molecular Species: NEUTRAL

HBA: 18

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.28

CX Basic pKa: ┄

CX LogP: -1.60

CX LogD: -1.96

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: 1.74

References

1. Dixit P, Chillara R, Khedgikar V, Gautam J, Kushwaha P, Kumar A, Singh D, Trivedi R, Maurya R..  (2012)  Constituents of Dalbergia sissoo Roxb. leaves with osteogenic activity.,  22  (2): [PMID:22212722] [10.1016/j.bmcl.2011.12.036]

Source

Source(1):

• Scientific Literature